Article

Ab initio quantum chemistry on a ccNUMA architecture using openMP. III

Silicon Graphics Computer Systems, 655 E. Lone Oak Dr., Eagan, MN 55121, USA; Silicon Graphics Computer Systems, 1 Cabot Rd., Hudson, MA 01749, USA; Lorentzian, 140 Washington Avenue, North Haven, CT 06473, USA
Parallel Computing 01/2000; DOI:10.1016/S0167-8191(00)00015-6 pp.843-856
Source: DBLP

ABSTRACT In this study we report the implementation of Gaussian 98 using OpenMP. OpenMP is a standard for parallel programming on shared memory computers. We compare the performance of OpenMP with methods such as Hartree–Fock (HF) and density functional theory (DFT), including first and second derivatives of the energy. In addition we also look at CI-singles (CIS). Performance was investigated with up to 32 processors and compared against the standard version of Gaussian 98.

0 0
 · 
0 Bookmarks
 · 
12 Views
Data provided are for informational purposes only. Although carefully collected, accuracy cannot be guaranteed. The impact factor represents a rough estimation of the journal's impact factor and does not reflect the actual current impact factor. Publisher conditions are provided by RoMEO. Differing provisions from the publisher's actual policy or licence agreement may be applicable.

Keywords

32 processors
 
CIS
 
DFT
 
Gaussian 98
 
Hartree–Fock
 
memory computers
 
OpenMP
 
parallel programming